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Hydrogen bonding effects on infrared and Raman spectra of drug molecules.

Bondesson L, Mikkelsen KV, Luo Y, Garberg P, Agren H

Theoretical Chemistry, Royal Institute of Technology, SCFAB, SE-106 91 Stockholm, Sweden.

Infrared and Raman spectra of three drug molecules, aspirin, caffeine and ibuprofen, in gas phase and in aqueous solution have been simulated using hybrid density functional theory. The long range solvent effect is modelled by the polarizable continuum model, while the short range hydrogen bonding effects are taken care of by the super-molecular approach with explicit inclusion of water molecules. The calculated spectra are found to compare well with available experimental results. The agreement obtained make grounds for proposing theoretical modeling as a tool for characterizing changes in the bonding environments of drug molecules in terms of particular variations in their IR and Raman spectra.

Published 8 January 2007 in Spectrochim Acta A Mol Biomol Spectrosc, 66(2): 213-24.
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